2B9
Summary
| Name: | [(4Z)-5-hydroxy-6-methyl-4-{[(E)-(pyridin-4-ylcarbonyl)diazenyl]methylidene}-1,4-dihydropyridin-3-yl]methyl dihydrogen phosphate |
| Formula: | C14 H15 N4 O6 P |
| Formal charge: | 0 |
| Formula weight: | 366.266 Da |
| Component type: | NON-POLYMER |
Chemical Identifiers
| Program | Version | Name |
| ACDLabs | 12.01 | [(4Z)-5-hydroxy-6-methyl-4-{[(E)-(pyridin-4-ylcarbonyl)diazenyl]methylidene}-1,4-dihydropyridin-3-yl]methyl dihydrogen phosphate |
| OpenEye OEToolkits | 1.7.6 | [(4Z)-6-methyl-5-oxidanyl-4-[[(E)-pyridin-4-ylcarbonyldiazenyl]methylidene]-1H-pyridin-3-yl]methyl dihydrogen phosphate |
Chemical Descriptors
| Type | Program | Version | Descriptor |
| SMILES | ACDLabs | 12.01 | O=P(OCC=1C(\C(O)=C(NC=1)C)=C\N=N\C(=O)c2ccncc2)(O)O |
| InChI | InChI | 1.03 | InChI=1S/C14H15N4O6P/c1-9-13(19)12(11(6-16-9)8-24-25(21,22)23)7-17-18-14(20)10-2-4-15-5-3-10/h2-7,16,19H,8H2,1H3,(H2,21,22,23)/b12-7-,18-17+ |
| InChIKey | InChI | 1.03 | GXGBRTHJGGLQAZ-UMMCPOKDSA-N |
| SMILES_CANONICAL | CACTVS | 3.385 | CC1=C(O)C(=C/N=NC(=O)c2ccncc2)\C(=CN1)CO[P](O)(O)=O |
| SMILES | CACTVS | 3.385 | CC1=C(O)C(=CN=NC(=O)c2ccncc2)C(=CN1)CO[P](O)(O)=O |
| SMILES_CANONICAL | OpenEye OEToolkits | 1.7.6 | CC1=C(/C(=C\N=N\C(=O)c2ccncc2)/C(=CN1)COP(=O)(O)O)O |
| SMILES | OpenEye OEToolkits | 1.7.6 | CC1=C(C(=CN=NC(=O)c2ccncc2)C(=CN1)COP(=O)(O)O)O |
